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Title: Materials Data on Cs4Zn3F10 by Materials Project

Abstract

Cs4Zn3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zn–F bond distances ranging from 1.96–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form face-sharing ZnF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the thirdmore » F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-17951
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Cs4Zn3F10; Cs-F-Zn
OSTI Identifier:
1192794
DOI:
https://doi.org/10.17188/1192794

Citation Formats

The Materials Project. Materials Data on Cs4Zn3F10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1192794.
The Materials Project. Materials Data on Cs4Zn3F10 by Materials Project. United States. doi:https://doi.org/10.17188/1192794
The Materials Project. 2020. "Materials Data on Cs4Zn3F10 by Materials Project". United States. doi:https://doi.org/10.17188/1192794. https://www.osti.gov/servlets/purl/1192794. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1192794,
title = {Materials Data on Cs4Zn3F10 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Zn3F10 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 3.09–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Cs–F bond distances ranging from 2.97–3.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing ZnF6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Zn–F bond distances ranging from 1.96–2.17 Å. In the second Zn2+ site, Zn2+ is bonded to six F1- atoms to form face-sharing ZnF6 octahedra. There are four shorter (2.07 Å) and two longer (2.08 Å) Zn–F bond lengths. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to four Cs1+ and one Zn2+ atom. In the third F1- site, F1- is bonded in a distorted linear geometry to four Cs1+ and two equivalent Zn2+ atoms. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to four Cs1+ and two Zn2+ atoms.},
doi = {10.17188/1192794},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}